id int64 553 295M | buildingblock1_smiles stringclasses 271
values | buildingblock2_smiles stringclasses 693
values | buildingblock3_smiles stringclasses 866
values | molecule_smiles stringlengths 44 121 | protein_name stringclasses 3
values | binds int64 0 1 |
|---|---|---|---|---|---|---|
186,496,920 | O=C(Nc1ccc(C(=O)O)c([N+](=O)[O-])c1)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cscc1N.Cl | Cl.Cl.NCCCN1CCNC(=O)C1 | COC(=O)c1cscc1Nc1nc(NCCCN2CCNC(=O)C2)nc(Nc2ccc(C(=O)N[Dy])c([N+](=O)[O-])c2)n1 | BRD4 | 0 |
184,111,918 | O=C(Nc1ccc(C(=O)O)c(C(F)(F)F)c1)OCC1c2ccccc2-c2ccccc21 | Nc1nccs1 | Cl.NCCS(=O)(=O)C1CCOCC1 | O=C(N[Dy])c1ccc(Nc2nc(NCCS(=O)(=O)C3CCOCC3)nc(Nc3nccs3)n2)cc1C(F)(F)F | HSA | 0 |
171,032,065 | O=C(Nc1cc(Cl)nc(C(=O)O)c1Cl)OCC1c2ccccc2-c2ccccc21 | Nc1nccnc1Br | COCc1ccccc1CN | COCc1ccccc1CNc1nc(Nc2cc(Cl)nc(C(=O)N[Dy])c2Cl)nc(Nc2nccnc2Br)n1 | HSA | 0 |
102,128,550 | O=C(N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1cccc(C(F)(F)F)c1 | NCc1ccsc1Br | O=C(N[Dy])[C@H](Cc1ccc([N+](=O)[O-])cc1)Nc1nc(NCc2cccc(C(F)(F)F)c2)nc(NCc2ccsc2Br)n1 | BRD4 | 0 |
232,296,118 | O=C(O)C1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | COc1cc(C#N)c(F)cc1N | Cc1ccc([N+](=O)[O-])c(N)n1 | COc1cc(C#N)c(F)cc1Nc1nc(Nc2nc(C)ccc2[N+](=O)[O-])nc(N2CCCC2C(=O)N[Dy])n1 | HSA | 0 |
204,061,655 | O=C(Nc1ccc([N+](=O)[O-])c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | C[Si](C)(C)C#Cc1ccc(N)cn1 | Nc1nc(OCc2ccccc2)c2nc[nH]c2n1 | C[Si](C)(C)C#Cc1ccc(Nc2nc(Nc3ccc([N+](=O)[O-])c(C(=O)N[Dy])c3)nc(Nc3nc(OCc4ccccc4)c4nc[nH]c4n3)n2)cn1 | sEH | 0 |
95,555,069 | O=C(N[C@@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCCN1CC2CCC1C2 | Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O | O=C1CCC(N2Cc3c(Nc4nc(NCCN5CC6CCC5C6)nc(N[C@@H](Cc5ccc(Cl)c(Cl)c5)C(=O)N[Dy])n4)cccc3C2=O)C(=O)N1 | sEH | 0 |
149,173,666 | O=C(Nc1c(F)cc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccncc1Cl | CC(CCN)S(C)=O | CC(CCNc1nc(Nc2ccncc2Cl)nc(Nc2c(F)cc(Br)cc2C(=O)N[Dy])n1)S(C)=O | HSA | 0 |
234,141,224 | O=C(O)C1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)C1 | Nc1cccc2ncccc12 | CC(C)NC(=O)NCCN.Cl.Cl | CC(C)NC(=O)NCCNc1nc(Nc2cccc3ncccc23)nc(N2CCC(C(=O)N[Dy])C2)n1 | sEH | 0 |
154,175,269 | O=C(Nc1c(I)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CC(CC(N)=O)CO1 | Nc1ncc(Cl)nc1Cl | NC(=O)CC1COC(CNc2nc(Nc3ncc(Cl)nc3Cl)nc(Nc3c(I)cccc3C(=O)N[Dy])n2)C1 | HSA | 0 |
288,671,123 | O=C(O)[C@H]1CC2CCCCC2N1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1nc(NCc2ccc(F)cc2)ccc1[N+](=O)[O-] | NCC1CCCCC(F)(F)C1 | O=C(N[Dy])[C@H]1CC2CCCCC2N1c1nc(NCC2CCCCC(F)(F)C2)nc(Nc2nc(NCc3ccc(F)cc3)ccc2[N+](=O)[O-])n1 | sEH | 0 |
262,020,627 | O=C(O)C[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1(F)CCCCC1 | NC[C@@H]1C[C@@H]2C=C[C@H]1C2 | O=C(C[C@@H]1CCCN1c1nc(NC[C@@H]2C[C@@H]3C=C[C@H]2C3)nc(NCC2(F)CCCCC2)n1)N[Dy] | BRD4 | 0 |
122,165,885 | O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CN1CCN(C(=O)CN)CC1 | CSC1(CN)CCOCC1.Cl | CSC1(CNc2nc(NCC(=O)N3CCN(C)CC3)nc(N[C@H](Cc3ccc(Cl)cc3)C(=O)N[Dy])n2)CCOCC1 | sEH | 0 |
228,130,383 | O=C(Nc1nc2ncc(CNc3ccc(C(=O)O)cc3)nc2c(=O)[nH]1)OCC1c2ccccc2-c2ccccc21 | Cc1nc(CN)ccc1C(C)O.Cl.Cl | Cc1n[nH]c(N)c1C | Cc1nc(CNc2nc(Nc3nc4ncc(CNc5ccc(C(=O)N[Dy])cc5)nc4c(=O)[nH]3)nc(Nc3[nH]nc(C)c3C)n2)ccc1C(C)O | BRD4 | 0 |
236,611,571 | O=C(O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1 | COC(=O)c1cscc1N.Cl | COc1cncc(N)c1 | COC(=O)c1cscc1Nc1nc(Nc2cncc(OC)c2)nc(NC(CC(=O)N[Dy])c2ccc(Br)cc2)n1 | sEH | 0 |
6,095,360 | C=CCC(CC=C)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCc1ccc(CN2C(=O)CNC2=O)cc1 | N#Cc1c(N)cccc1F | C=CCC(CC=C)(Nc1nc(NCc2ccc(CN3C(=O)CNC3=O)cc2)nc(Nc2cccc(F)c2C#N)n1)C(=O)N[Dy] | sEH | 0 |
246,076,645 | O=C(O)C[C@@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2[nH]ncc2c1 | NCC(O)COc1cccc(Cl)c1Cl | O=C(C[C@@H](Cc1ccc(Cl)c(Cl)c1)Nc1nc(NCC(O)COc2cccc(Cl)c2Cl)nc(Nc2ccc3[nH]ncc3c2)n1)N[Dy] | HSA | 0 |
186,985,411 | O=C(Nc1ccc(C(=O)O)c([N+](=O)[O-])c1)OCC1c2ccccc2-c2ccccc21 | Cn1cc(-c2ccccc2CN)cn1 | COc1cc2nc(Cl)nc(N)c2cc1OC | COc1cc2nc(Cl)nc(Nc3nc(NCc4ccccc4-c4cnn(C)c4)nc(Nc4ccc(C(=O)N[Dy])c([N+](=O)[O-])c4)n3)c2cc1OC | HSA | 0 |
269,129,344 | O=C(O)C[C@H](Cc1ccc(F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CC(C)(C)OC(=O)N1Cc2c(N)n[nH]c2C1(C)C | COC[C@H](CN)OC | COC[C@H](CNc1nc(Nc2n[nH]c3c2CN(C(=O)OC(C)(C)C)C3(C)C)nc(N[C@H](CC(=O)N[Dy])Cc2ccc(F)cc2)n1)OC | HSA | 0 |
277,884,797 | O=C(O)Cc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | CC1(C)CCOC1CCN | Cl.Cl.NCc1ccc2ccccc2n1 | CC1(C)CCOC1CCNc1nc(NCc2ccc3ccccc3n2)nc(Nc2ccc(CC(=O)N[Dy])cc2)n1 | sEH | 0 |
225,639,764 | O=C(Nc1nc2cc(C(=O)O)ccc2[nH]1)OCC1c2ccccc2-c2ccccc21 | CCOCCCN | Nc1cc2cccnc2c2ncccc12 | CCOCCCNc1nc(Nc2nc3cc(C(=O)N[Dy])ccc3[nH]2)nc(Nc2cc3cccnc3c3ncccc23)n1 | sEH | 0 |
152,950,097 | O=C(Nc1c(I)c(C(=O)O)c(I)c(C(=O)O)c1I)OCC1c2ccccc2-c2ccccc21 | Cc1cnc(N)cn1 | Nc1nc2ccccc2o1 | Cc1cnc(Nc2nc(Nc3nc4ccccc4o3)nc(Nc3c(I)c(C(=O)O)c(I)c(C(=O)N[Dy])c3I)n2)cn1 | sEH | 0 |
64,994,061 | N#Cc1ccc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | N#Cc1ccccc1N | Nc1ccc2cn[nH]c2c1 | N#Cc1ccc(C[C@@H](Nc2nc(Nc3ccc4cn[nH]c4c3)nc(Nc3ccccc3C#N)n2)C(=O)N[Dy])cc1 | BRD4 | 0 |
112,571,389 | O=C(N[C@H](C(=O)O)C1CCCC1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ccc1Cl | Cc1[nH][nH]c(=O)c1CCN | Cc1cc(Nc2nc(NCCc3c(C)[nH][nH]c3=O)nc(N[C@H](C(=O)N[Dy])C3CCCC3)n2)ccc1Cl | HSA | 0 |
212,588,525 | O=C(Nc1cccc(F)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CN(C)c1nc(Cl)c(CN)s1.Cl.Cl | CC(C)c1nnc([C@H]2C[C@H](CN)[C@H](O)C2)[nH]1 | CC(C)c1nnc([C@H]2C[C@H](CNc3nc(NCc4sc(N(C)C)nc4Cl)nc(Nc4cccc(F)c4C(=O)N[Dy])n3)[C@H](O)C2)[nH]1 | sEH | 0 |
199,896,279 | O=C(Nc1ccc(Cl)nc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ncccc1F | Cc1nc(CN)oc1C.Cl.Cl | Cc1nc(CNc2nc(NCc3ncccc3F)nc(Nc3ccc(Cl)nc3C(=O)N[Dy])n2)oc1C | BRD4 | 0 |
227,627,561 | O=C(Nc1nc2ccc(C(=O)O)cc2s1)OCC1c2ccccc2-c2ccccc21 | Nc1cnc(Cl)c(Cl)c1 | C=C(C)C(=O)NCCN.Cl | C=C(C)C(=O)NCCNc1nc(Nc2cnc(Cl)c(Cl)c2)nc(Nc2nc3ccc(C(=O)N[Dy])cc3s2)n1 | sEH | 0 |
124,932,010 | O=C(N[C@H](Cc1ccc(I)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCC1(N2CCOCC2)CC1 | COC(CN)C1CCOC1 | COC(CNc1nc(NCC2(N3CCOCC3)CC2)nc(N[C@H](Cc2ccc(I)cc2)C(=O)N[Dy])n1)C1CCOC1 | HSA | 0 |
134,061,319 | O=C(Nc1c(Br)cc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(CN)c1c(Cl)cccc1Cl | COc1ccc(OC)c(N)c1 | COc1ccc(OC)c(Nc2nc(NCC(C)c3c(Cl)cccc3Cl)nc(Nc3c(Br)cc(F)cc3C(=O)N[Dy])n2)c1 | HSA | 0 |
224,695,004 | O=C(Nc1nc(Cl)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)c(Cl)c1 | Cc1cc(CN)cc(Cl)n1.Cl.Cl | COc1ccc(Nc2nc(NCc3cc(C)nc(Cl)c3)nc(Nc3nc(Cl)ccc3C(=O)N[Dy])n2)c(Cl)c1 | sEH | 0 |
143,216,549 | O=C(Nc1c(C(=O)O)sc2ncccc12)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc[n+]([O-])c1 | Cn1cc(CN)cn1 | Cn1cc(CNc2nc(NCc3ccc[n+]([O-])c3)nc(Nc3c(C(=O)N[Dy])sc4ncccc34)n2)cn1 | sEH | 0 |
9,844,954 | C=CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CC(C)(CN)CCC#N | CC(O)(CN)c1ccsc1 | C=CC[C@H](Nc1nc(NCC(C)(C)CCC#N)nc(NCC(C)(O)c2ccsc2)n1)C(=O)N[Dy] | HSA | 0 |
28,166,228 | COC(=O)c1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | Nc1ccc(N2CCOCC2)cn1 | Nc1ncc[nH]c1=O | COC(=O)c1ccc(C(=O)N[Dy])c(Nc2nc(Nc3ccc(N4CCOCC4)cn3)nc(Nc3ncc[nH]c3=O)n2)c1 | sEH | 0 |
102,219,504 | O=C(N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cn2ccnc2)cc1 | CC1(C)CC(CN)C(C)(C)O1 | CC1(C)CC(CNc2nc(Nc3ccc(Cn4ccnc4)cc3)nc(N[C@@H](Cc3ccc([N+](=O)[O-])cc3)C(=O)N[Dy])n2)C(C)(C)O1 | BRD4 | 0 |
277,572,519 | O=C(O)C[C@H]1Cc2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 | Cc1[nH][nH]c(=O)c1CCN | Cc1[nH][nH]c(=O)c1CCNc1nc(Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)nc(N2Cc3ccccc3C[C@@H]2CC(=O)N[Dy])n1 | BRD4 | 0 |
270,922,287 | O=C(O)C[C@H](Cc1ccc(I)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | NCC1(CO)CCOC1 | CCC1COCCN1CCN.Cl.Cl | CCC1COCCN1CCNc1nc(NCC2(CO)CCOC2)nc(N[C@H](CC(=O)N[Dy])Cc2ccc(I)cc2)n1 | BRD4 | 0 |
61,187,685 | Cc1ccccc1[C@@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(N)ccc1C | COCCNC(=O)CN.Cl | COCCNC(=O)CNc1nc(Nc2ccc(C)c(C(=O)OC)c2)nc(N[C@H](CC(=O)N[Dy])c2ccccc2C)n1 | BRD4 | 0 |
267,669,181 | O=C(O)C[C@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | NCC1CC2(CC2)CO1 | NCc1cn2cc(Cl)ccc2n1 | O=C(C[C@H](Cc1ccc(Cl)c(Cl)c1)Nc1nc(NCc2cn3cc(Cl)ccc3n2)nc(NCC2CC3(CC3)CO2)n1)N[Dy] | HSA | 0 |
256,430,440 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(C(F)(F)F)cc1 | Cc1cccc2oc(CCN)nc12.Cl.Cl | NCc1ccon1 | Cc1cccc2oc(CCNc3nc(NCc4ccon4)nc(N[C@H](CC(=O)N[Dy])c4ccc(C(F)(F)F)cc4)n3)nc12 | HSA | 0 |
283,811,980 | O=C(O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC(F)(F)CC1CC1 | Cl.Cl.NCc1nnc(C2CCOC2)[nH]1 | O=C(N[Dy])[C@@H]1C[C@@H]2CCCC[C@@H]2N1c1nc(NCc2nnc(C3CCOC3)[nH]2)nc(NCC(F)(F)CC2CC2)n1 | HSA | 0 |
203,508,825 | O=C(Nc1ccc(I)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(F)c(F)c(F)c1 | CCOC(=O)c1cnn(C)c1N | CCOC(=O)c1cnn(C)c1Nc1nc(Nc2cc(F)c(F)c(F)c2)nc(Nc2ccc(I)cc2C(=O)N[Dy])n1 | BRD4 | 0 |
75,591,686 | O=C(NC1(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1ccncc1N | COc1c(N)cccc1F | COc1c(F)cccc1Nc1nc(Nc2cnccc2C)nc(NC2(C(=O)N[Dy])CC2)n1 | sEH | 0 |
287,957,205 | O=C(O)[C@H]1CC2CCCCC2N1C(=O)OCC1c2ccccc2-c2ccccc21 | Cc1c(N)cccc1F | COC(=O)c1nc(N)sc1Br | COC(=O)c1nc(Nc2nc(Nc3cccc(F)c3C)nc(N3C4CCCCC4C[C@@H]3C(=O)N[Dy])n2)sc1Br | BRD4 | 0 |
44,136,002 | C[C@@H](OCc1ccccc1)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCC1CC(C(N)=O)=NO1 | CC(C)(C)c1ccc(O)c(N)c1 | C[C@@H](OCc1ccccc1)[C@H](Nc1nc(NCC2CC(C(N)=O)=NO2)nc(Nc2cc(C(C)(C)C)ccc2O)n1)C(=O)N[Dy] | sEH | 0 |
201,539,038 | O=C(Nc1ccc(F)c(C(=O)O)c1F)OCC1c2ccccc2-c2ccccc21 | Nc1ncccc1F | Nc1cc[nH]n1 | O=C(N[Dy])c1c(F)ccc(Nc2nc(Nc3cc[nH]n3)nc(Nc3ncccc3F)n2)c1F | HSA | 0 |
36,485,362 | COc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Cl.Cn1nnc(CN)c1C(F)F | NCc1ccccc1CN1CCCC1=O | COc1ccc(Nc2nc(NCc3ccccc3CN3CCCC3=O)nc(NCc3nnn(C)c3C(F)F)n2)c(C(=O)N[Dy])c1 | HSA | 0 |
159,964,611 | O=C(Nc1cc(Br)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cn2ccnc2)cc1 | Nc1ccc2nccn2c1 | O=C(N[Dy])c1cc(Br)cc(Nc2nc(Nc3ccc(Cn4ccnc4)cc3)nc(Nc3ccc4nccn4c3)n2)c1 | BRD4 | 0 |
239,357,957 | O=C(O)CC1(NC(=O)OCC2c3ccccc3-c3ccccc32)CCCCC1 | NCCC1CSC1 | Nc1nc2ccc(Cl)cc2s1 | O=C(CC1(Nc2nc(NCCC3CSC3)nc(Nc3nc4ccc(Cl)cc4s3)n2)CCCCC1)N[Dy] | sEH | 0 |
196,468,805 | O=C(Nc1ccc(C(F)(F)F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ccc1Cl | Cl.NCc1cc(C(F)(F)F)co1 | Cc1cc(Nc2nc(NCc3cc(C(F)(F)F)co3)nc(Nc3ccc(C(F)(F)F)cc3C(=O)N[Dy])n2)ccc1Cl | sEH | 0 |
219,549,291 | O=C(Nc1cnc(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CC12CCOCC2 | CC(C)(C)OC(=O)N1CCC(n2cc(N)cn2)CC1 | CC(C)(C)OC(=O)N1CCC(n2cc(Nc3nc(NCC4CC45CCOCC5)nc(Nc4cnc(Cl)cc4C(=O)N[Dy])n3)cn2)CC1 | BRD4 | 0 |
67,697,734 | N#Cc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | CN1CC2(CCC1CN)CC2.Cl.Cl | CC1(CN)CCC2(CC1)OCCO2 | CN1CC2(CCC1CNc1nc(NCC3(C)CCC4(CC3)OCCO4)nc(Nc3ccc(C#N)cc3C(=O)N[Dy])n1)CC2 | HSA | 0 |
132,418,743 | O=C(N[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCCN1C(=O)CCC1=O | N#Cc1cnn(-c2ccccc2)c1N | N#Cc1cnn(-c2ccccc2)c1Nc1nc(NCCCN2C(=O)CCC2=O)nc(N[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1 | BRD4 | 0 |
113,802,374 | O=C(N[C@H](C(=O)O)C1CCCCC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccncc1C(F)(F)F | Cl.Cn1cc(CN)c(Br)n1 | Cn1cc(CNc2nc(NCc3ccncc3C(F)(F)F)nc(N[C@H](C(=O)N[Dy])C3CCCCC3)n2)c(Br)n1 | sEH | 0 |
227,937,896 | O=C(Nc1nc2ncc(CNc3ccc(C(=O)O)cc3)nc2c(=O)[nH]1)OCC1c2ccccc2-c2ccccc21 | COc1cc(Br)ccc1N | Nc1nc[nH]n1 | COc1cc(Br)ccc1Nc1nc(Nc2nc[nH]n2)nc(Nc2nc3ncc(CNc4ccc(C(=O)N[Dy])cc4)nc3c(=O)[nH]2)n1 | sEH | 0 |
111,948 | C#CC[C@@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1cncnc1N | CCn1nccc1CN | C#CC[C@@H](CC(=O)N[Dy])Nc1nc(NCc2ccnn2CC)nc(Nc2ncncc2C(=O)OCC)n1 | BRD4 | 0 |
96,025,622 | O=C(N[C@@H](Cc1ccc(Cl)cc1Cl)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CN1CCN(Cc2ccc(N)cc2C(F)(F)F)CC1 | Nc1ncc(Cl)cc1Cl | CN1CCN(Cc2ccc(Nc3nc(Nc4ncc(Cl)cc4Cl)nc(N[C@@H](Cc4ccc(Cl)cc4Cl)C(=O)N[Dy])n3)cc2C(F)(F)F)CC1 | sEH | 0 |
100,600,134 | O=C(N[C@@H](Cc1ccc(I)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ncc1Cl | CCC(CC)(CN)OC | CCC(CC)(CNc1nc(Nc2cc(C)c(Cl)cn2)nc(N[C@@H](Cc2ccc(I)cc2)C(=O)N[Dy])n1)OC | BRD4 | 0 |
147,193,733 | O=C(Nc1c(Cl)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCOCCCN | Nc1ccc(N2CCOCC2)cn1 | CCOCCCNc1nc(Nc2ccc(N3CCOCC3)cn2)nc(Nc2c(Cl)cccc2C(=O)N[Dy])n1 | sEH | 0 |
235,866,465 | O=C(O)C1c2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NC1CCC(=O)CC1 | N#Cc1ccsc1N | N#Cc1ccsc1Nc1nc(NC2CCC(=O)CC2)nc(N2Cc3ccccc3C2C(=O)N[Dy])n1 | BRD4 | 0 |
193,324,867 | O=C(Nc1ccc(C(=O)O)cc1OC(F)(F)F)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCCn1cnc2ccsc2c1=O | CS(=O)(=O)CC1(CN)CCOCC1.Cl | CS(=O)(=O)CC1(CNc2nc(NCCn3cnc4ccsc4c3=O)nc(Nc3ccc(C(=O)N[Dy])cc3OC(F)(F)F)n2)CCOCC1 | HSA | 0 |
55,362,708 | Cc1ccc(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(-n2cncn2)cc1 | Nc1ccc(N2CCC(N3CCOCC3)CC2)cc1 | Cc1ccc(C(=O)N[Dy])cc1Nc1nc(Nc2ccc(N3CCC(N4CCOCC4)CC3)cc2)nc(Nc2ccc(-n3cncn3)cc2)n1 | BRD4 | 0 |
114,669,951 | O=C(N[C@H](C(=O)O)c1ccsc1)OCC1c2ccccc2-c2ccccc21 | COc1cccc(N)n1 | N#Cc1ccc(N)cc1 | COc1cccc(Nc2nc(Nc3ccc(C#N)cc3)nc(N[C@H](C(=O)N[Dy])c3ccsc3)n2)n1 | BRD4 | 0 |
176,516,545 | O=C(Nc1cc(I)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(=O)SCCN.Cl | Cl.Cl.NCc1ncc[nH]1 | CC(=O)SCCNc1nc(NCc2ncc[nH]2)nc(Nc2cc(I)ccc2C(=O)N[Dy])n1 | HSA | 0 |
221,681,480 | O=C(Nc1cnccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1nc2cnccc2s1 | Cl.NCCn1cnc2sccc2c1=O | O=C(N[Dy])c1ccncc1Nc1nc(NCCn2cnc3sccc3c2=O)nc(NCc2nc3cnccc3s2)n1 | sEH | 0 |
179,048,106 | O=C(Nc1cc2ccccc2cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ncc1Cl | Nc1ccc(O)cc1C(F)(F)F | Cc1cc(Nc2nc(Nc3cc4ccccc4cc3C(=O)N[Dy])nc(Nc3ccc(O)cc3C(F)(F)F)n2)ncc1Cl | BRD4 | 0 |
260,680,543 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccs1 | COc1ncc(N)cn1 | Br.Br.NCC1CCCN1c1cccnn1 | COc1ncc(Nc2nc(NCC3CCCN3c3cccnn3)nc(N[C@H](CC(=O)N[Dy])c3cccs3)n2)cn1 | HSA | 0 |
255,907,882 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1 | Nc1ccc2nccnc2c1Br | COC(=O)c1cnccc1N | COC(=O)c1cnccc1Nc1nc(Nc2ccc3nccnc3c2Br)nc(N[C@H](CC(=O)N[Dy])c2ccc(Br)cc2)n1 | HSA | 0 |
136,519,525 | O=C(Nc1c(C(=O)O)cc(Cl)c(Br)c1F)OCC1c2ccccc2-c2ccccc21 | Cc1cc(C#N)c(N)s1 | Cc1cc(N)cc(Cl)c1 | Cc1cc(Cl)cc(Nc2nc(Nc3sc(C)cc3C#N)nc(Nc3c(C(=O)N[Dy])cc(Cl)c(Br)c3F)n2)c1 | HSA | 0 |
235,485,146 | O=C(O)C1c2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | CN1CCN(Cc2ccccc2N)CC1 | CN1CCN(Cc2cccc(N)c2)CC1 | CN1CCN(Cc2cccc(Nc3nc(Nc4ccccc4CN4CCN(C)CC4)nc(N4Cc5ccccc5C4C(=O)N[Dy])n3)c2)CC1 | sEH | 0 |
45,133,529 | C[C@@]1(C(=O)O)CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC1CCN(CC(F)F)CC1 | COc1ccncc1CN | COc1ccncc1CNc1nc(NCC2CCN(CC(F)F)CC2)nc(N2CCC[C@@]2(C)C(=O)N[Dy])n1 | sEH | 0 |
235,507,508 | O=C(O)C1c2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(N)ccc1F | Nc1[nH]c(=O)ncc1F | COC(=O)c1cc(Nc2nc(Nc3[nH]c(=O)ncc3F)nc(N3Cc4ccccc4C3C(=O)N[Dy])n2)ccc1F | sEH | 0 |
210,352,982 | O=C(Nc1cccc(C(=O)O)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC1CC(CN)C(C)O1 | C=C(C)C(=O)NCCN.Cl | C=C(C)C(=O)NCCNc1nc(NCC2CC(C)OC2C)nc(Nc2cccc(C(=O)N[Dy])c2C(=O)O)n1 | sEH | 0 |
240,150,805 | O=C(O)CNC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC1CCNC(=O)C1 | Nc1ccc(O)cc1C(F)(F)F | O=C(CNc1nc(NCC2CCNC(=O)C2)nc(Nc2ccc(O)cc2C(F)(F)F)n1)N[Dy] | HSA | 0 |
280,713,373 | O=C(O)[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | N#Cc1ncc(N)cc1C(F)(F)F | Cc1cnc(N)s1 | Cc1cnc(Nc2nc(Nc3cnc(C#N)c(C(F)(F)F)c3)nc(N3CCC[C@H]3C(=O)N[Dy])n2)s1 | HSA | 0 |
280,117,985 | O=C(O)[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | CCOc1cc(N)ccn1 | CS(=O)CCCCN | CCOc1cc(Nc2nc(NCCCCS(C)=O)nc(N3CCC[C@H]3C(=O)N[Dy])n2)ccn1 | sEH | 0 |
148,242,250 | O=C(Nc1c(F)cc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC1(F)CCN(CCN)C1.Cl.Cl | Cn1nccc1CN | Cn1nccc1CNc1nc(NCCN2CCC(C)(F)C2)nc(Nc2c(F)cc(Br)cc2C(=O)N[Dy])n1 | HSA | 0 |
257,579,313 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Cl)cc1 | Cl.Cl.NCC1CCN(C(N)=O)C1 | Nc1cc(F)c(F)c(F)c1 | NC(=O)N1CCC(CNc2nc(Nc3cc(F)c(F)c(F)c3)nc(N[C@H](CC(=O)N[Dy])c3ccc(Cl)cc3)n2)C1 | BRD4 | 0 |
230,549,095 | O=C(Nc1ncc(Br)nc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1nnc2c(=O)[nH]ccn12 | COC(=O)c1ccsc1N | COC(=O)c1ccsc1Nc1nc(NCc2nnc3c(=O)[nH]ccn23)nc(Nc2ncc(Br)nc2C(=O)N[Dy])n1 | HSA | 0 |
113,165,593 | O=C(N[C@H](C(=O)O)C1CCCC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CCC2=O | Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O | O=C1CCC(N2C(=O)c3cccc(Nc4nc(Nc5ccc6c(c5)CCC6=O)nc(N[C@H](C(=O)N[Dy])C5CCCC5)n4)c3C2=O)C(=O)N1 | HSA | 0 |
38,919,122 | COc1cccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | NC[C@@H]1CCC(=O)N1 | COc1ccc(CN)cc1CN1CCOCC1.Cl.Cl | COc1ccc(CNc2nc(NC[C@@H]3CCC(=O)N3)nc(Nc3c(OC)cccc3C(=O)N[Dy])n2)cc1CN1CCOCC1 | sEH | 0 |
35,509,111 | COc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1OC | Cl.NCc1ccc(CN2C(=O)CNC2=O)cc1 | Cl.Cl.NCCN1CCS(=O)CC1 | COc1ccc(C[C@H](Nc2nc(NCCN3CCS(=O)CC3)nc(NCc3ccc(CN4C(=O)CNC4=O)cc3)n2)C(=O)N[Dy])cc1OC | HSA | 0 |
247,202,679 | O=C(O)C[C@@H](Cc1ccc(Cl)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc(OC(F)F)c1 | Nc1ccnc(Cl)n1 | O=C(C[C@@H](Cc1ccc(Cl)cc1)Nc1nc(Nc2cccc(OC(F)F)c2)nc(Nc2ccnc(Cl)n2)n1)N[Dy] | BRD4 | 0 |
220,033,693 | O=C(Nc1cnc(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1nc(F)cc(F)n1 | Nc1nc(Cl)c2cc[nH]c2n1 | O=C(N[Dy])c1cc(Cl)ncc1Nc1nc(Nc2nc(F)cc(F)n2)nc(Nc2nc(Cl)c3cc[nH]c3n2)n1 | HSA | 0 |
180,813,015 | O=C(Nc1ccc(Br)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Nc1ncc(-c2ccccc2)s1 | CC(C)c1nc(N)sc1Br | CC(C)c1nc(Nc2nc(Nc3ccc(Br)c(C(=O)N[Dy])c3)nc(Nc3ncc(-c4ccccc4)s3)n2)sc1Br | BRD4 | 0 |
248,056,201 | O=C(O)C[C@@H](Cc1ccc(Cl)cc1Cl)NC(=O)OCC1c2ccccc2-c2ccccc21 | NCC12CCCC(CO1)C2 | Cc1cccnc1NC(=O)CCN.Cl.Cl | Cc1cccnc1NC(=O)CCNc1nc(NCC23CCCC(CO2)C3)nc(N[C@@H](CC(=O)N[Dy])Cc2ccc(Cl)cc2Cl)n1 | HSA | 0 |
172,623,544 | O=C(Nc1cc(F)c(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NC[C@@H]1CCO[C@H]1c1cn[nH]c1 | CC1CN(S(=O)(=O)CCN)CC(C)O1 | CC1CN(S(=O)(=O)CCNc2nc(NC[C@@H]3CCO[C@H]3c3cn[nH]c3)nc(Nc3cc(F)c(Br)cc3C(=O)N[Dy])n2)CC(C)O1 | HSA | 0 |
71,666,498 | O=C(CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)OC1CCCCC1 | Nc1cc(C(F)(F)F)cnc1Cl | Nc1nc(F)nc2nc[nH]c12 | O=C(CC[C@H](Nc1nc(Nc2cc(C(F)(F)F)cnc2Cl)nc(Nc2nc(F)nc3nc[nH]c23)n1)C(=O)N[Dy])OC1CCCCC1 | sEH | 0 |
151,185,289 | O=C(Nc1c(F)ccc(Br)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1c2ccccc2nc2ccccc12 | Cc1ccc(CN)n1C | Cc1ccc(CNc2nc(Nc3c(F)ccc(Br)c3C(=O)N[Dy])nc(Nc3c4ccccc4nc4ccccc34)n2)n1C | HSA | 0 |
24,064,911 | CCc1cccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C(=O)O | CCN(CCCN)S(C)(=O)=O | Nc1nncs1 | CCc1cccc(Nc2nc(NCCCN(CC)S(C)(=O)=O)nc(Nc3nncs3)n2)c1C(=O)N[Dy] | BRD4 | 0 |
97,460,830 | O=C(N[C@@H](Cc1ccc(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cccc(-n2ccnn2)c1 | NCC1CCCCC(F)(F)C1 | O=C(N[Dy])[C@H](Cc1ccc(F)c(F)c1)Nc1nc(NCc2cccc(-n3ccnn3)c2)nc(NCC2CCCCC(F)(F)C2)n1 | HSA | 0 |
157,512,085 | O=C(Nc1cc(Br)c(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCn1cnc2sccc2c1=O | Nc1cnc(Cl)cc1Cl | O=C(N[Dy])c1cc(Cl)c(Br)cc1Nc1nc(NCCn2cnc3sccc3c2=O)nc(Nc2cnc(Cl)cc2Cl)n1 | HSA | 0 |
172,409,536 | O=C(Nc1cc(F)c(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(O)c(N)c1 | COC1(CN)CCOC1.Cl | COc1ccc(O)c(Nc2nc(NCC3(OC)CCOC3)nc(Nc3cc(F)c(Br)cc3C(=O)N[Dy])n2)c1 | HSA | 0 |
27,185,428 | COC(=O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1nc(Cl)cc(Cl)n1 | CCSc1ccc(CN)cc1 | CCSc1ccc(CNc2nc(Nc3nc(Cl)cc(Cl)n3)nc(NC(CC(=O)OC)C(=O)N[Dy])n2)cc1 | HSA | 0 |
184,219,784 | O=C(Nc1ccc(C(=O)O)c(Cl)c1)OCC1c2ccccc2-c2ccccc21 | CCN(CCCN)S(C)(=O)=O | Nc1ncc[nH]c1=O | CCN(CCCNc1nc(Nc2ccc(C(=O)N[Dy])c(Cl)c2)nc(Nc2ncc[nH]c2=O)n1)S(C)(=O)=O | sEH | 0 |
226,965,143 | O=C(Nc1nc2ccc(C(=O)O)cc2s1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(F)ncc1CN | Br.NCc1cccc(Br)n1 | Cc1cc(F)ncc1CNc1nc(NCc2cccc(Br)n2)nc(Nc2nc3ccc(C(=O)N[Dy])cc3s2)n1 | sEH | 0 |
25,142,414 | CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](CC1CCCCC1)C(=O)O | CC1CN(S(=O)(=O)CCN)CC(C)O1 | NCC1CC2(CC2)CO1 | CC1CN(S(=O)(=O)CCNc2nc(NCC3CC4(CC4)CO3)nc(N(C)[C@@H](CC3CCCCC3)C(=O)N[Dy])n2)CC(C)O1 | sEH | 0 |
11,808,873 | CC(=O)c1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Nc1ccc(F)cn1 | COc1cc(C)c(N)cn1 | COc1cc(C)c(Nc2nc(Nc3ccc(F)cn3)nc(N[C@@H](Cc3ccc(C(C)=O)cc3)C(=O)N[Dy])n2)cn1 | BRD4 | 0 |
163,480,029 | O=C(Nc1cc(C(=O)O)ccc1Br)OCC1c2ccccc2-c2ccccc21 | CC(CN)c1c(Cl)cccc1Cl | N#Cc1ccc(N)cc1 | CC(CNc1nc(Nc2ccc(C#N)cc2)nc(Nc2cc(C(=O)N[Dy])ccc2Br)n1)c1c(Cl)cccc1Cl | BRD4 | 0 |
23,182,181 | CCS(=O)(=O)c1cc(C(=O)O)c(OC)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | CS(=O)(=O)NC(=O)CCN.Cl | CC1CC(CN)C(C)O1 | CCS(=O)(=O)c1cc(C(=O)N[Dy])c(OC)cc1Nc1nc(NCCC(=O)NS(C)(=O)=O)nc(NCC2CC(C)OC2C)n1 | sEH | 0 |
91,722,719 | O=C(N[C@@H](Cc1cc(F)c(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC1(CN)CCC1 | CC(C)(C)c1cc(N)n[nH]1 | COC1(CNc2nc(Nc3cc(C(C)(C)C)[nH]n3)nc(N[C@@H](Cc3cc(F)c(F)c(F)c3)C(=O)N[Dy])n2)CCC1 | sEH | 0 |
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